3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid

C18H14F4O6S — CID 89185314

IUPAC3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
SMILESO=C(OCCOC1c2ccccc2-c2ccccc21)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C18H14F4O6S/c19-17(18(20,21)22,29(24,25)26)16(23)28-10-9-27-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,24,25,26)
InChIKeyLTYVGGKIMHBNFF-UHFFFAOYSA-N
MW434.36 g/mol
LogP3.43
Rot. Bonds6

About 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid

3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid (PubChem CID 89185314) has the molecular formula C18H14F4O6S and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
PubChem CID89185314
Molecular FormulaC18H14F4O6S
Molecular Weight434.36 g/mol
Exact Mass434.04
IUPAC Name3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
SMILESO=C(OCCOC1c2ccccc2-c2ccccc21)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C18H14F4O6S/c19-17(18(20,21)22,29(24,25)26)16(23)28-10-9-27-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,24,25,26)
InChIKeyLTYVGGKIMHBNFF-UHFFFAOYSA-N
XLogP3.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The IUPAC name of 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid (CID 89185314) is 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid.
What is the SMILES notation for 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The canonical SMILES for 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid is O=C(OCCOC1c2ccccc2-c2ccccc21)C(F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The InChIKey is LTYVGGKIMHBNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4O6S/c19-17(18(20,21)22,29(24,25)26)16(23)28-10-9-27-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,24,25,26).
What are the key properties of 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid has a molecular weight of 434.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9H-fluoren-9-yloxy)ethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid is sourced from PubChem (CID 89185314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).